10-benzyl-4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-ene

C16H23N4+ — CID 10959073

IUPAC10-benzyl-4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-ene
SMILESc1ccc(CN2CCN3CCN4CC[N+](=C34)CC2)cc1
InChIInChI=1S/C16H23N4/c1-2-4-15(5-3-1)14-17-6-8-18-10-12-20-13-11-19(9-7-17)16(18)20/h1-5H,6-14H2/q+1
InChIKeyIJWMKTQORJIWBV-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.50
Rot. Bonds2

About 10-benzyl-4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-ene

10-benzyl-4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-ene (PubChem CID 10959073) has the molecular formula C16H23N4+ and a molecular weight of 271.39 g/mol. Its IUPAC name is 10-benzyl-4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-ene.

Molecular Properties

Compound Name10-benzyl-4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-ene
PubChem CID10959073
Molecular FormulaC16H23N4+
Molecular Weight271.39 g/mol
Exact Mass271.19
IUPAC Name10-benzyl-4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-ene
SMILESc1ccc(CN2CCN3CCN4CC[N+](=C34)CC2)cc1
InChIInChI=1S/C16H23N4/c1-2-4-15(5-3-1)14-17-6-8-18-10-12-20-13-11-19(9-7-17)16(18)20/h1-5H,6-14H2/q+1
InChIKeyIJWMKTQORJIWBV-UHFFFAOYSA-N
XLogP0.50
TPSA12.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793
1-benzylazepane
CID 10954328
bis(copper(1+));bis(hexafluoroantimony(1-));hydrogen peroxide;bis(1,4,7-tribenzyl-1,4,7-triazonane)
CID 16687390
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
1-benzyl-4-(2,4-difluorophenyl)piperazine
CID 110454865
2-(4-benzylpiperazin-1-yl)-4,6-dichloro-1,3,5-triazine
CID 60726999
1-benzyl-4-[4-(bromomethyl)phenyl]piperazine
CID 107079129
2-[4-[6-(4-benzylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanol
CID 171701163
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
1-benzyl-4-sulfanylpiperazine;ethane
CID 171536201

Frequently Asked Questions

What is the IUPAC name of 10-benzyl-4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-ene?
The IUPAC name of 10-benzyl-4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-ene (CID 10959073) is 10-benzyl-4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-ene.
What is the SMILES notation for 10-benzyl-4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-ene?
The canonical SMILES for 10-benzyl-4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-ene is c1ccc(CN2CCN3CCN4CC[N+](=C34)CC2)cc1.
What is the InChIKey of 10-benzyl-4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-ene?
The InChIKey is IJWMKTQORJIWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N4/c1-2-4-15(5-3-1)14-17-6-8-18-10-12-20-13-11-19(9-7-17)16(18)20/h1-5H,6-14H2/q+1.
What are the key properties of 10-benzyl-4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-ene?
10-benzyl-4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-ene has a molecular weight of 271.39 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-ene is sourced from PubChem (CID 10959073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).